! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl   4.6071801326   3.9343847247   0.8634456864
O   -2.3850214712  -1.2834525201   1.3064651091
N   -1.1410658598  -2.9192370317  -0.6880188597
N   -0.0400892805  -3.1290454884  -1.4138377142
N   -0.2271159350  -4.6919003494   0.1739974729
C   -2.1491634580  -0.7171603553   0.0385776211
C   -3.3173277249   0.2501224986  -0.3442865954
C   -0.9356734326   0.2361390509   0.0187550173
C   -2.6870193989   1.0992551827  -1.4648206464
C   -1.1666911605   1.1145283412  -1.2141457317
C   -2.0764931374  -1.8572534621  -1.0015527599
C    0.4654548230  -0.3728620925   0.0989693151
C   -3.6923961903   1.1384260065   0.8486945703
C   -4.6014715225  -0.4362781628  -0.8086019813
C    1.5112626719   0.6905186949   0.2911011697
C   -1.2451350144  -3.8673975717   0.2485754995
C    2.2846429004   1.1376169921  -0.7759628050
C    1.7151986862   1.2743407210   1.5393417613
C    3.2354775564   2.1350158463  -0.6121318995
C    2.6608020479   2.2707529068   1.7251156581
C    0.4793682206  -4.1938505951  -0.8584594356
C    3.4159673676   2.6938940944   0.6421635679
H   -1.0467906863   0.8626281551   0.9100661334
H   -3.1159603875   2.1026750105  -1.4803031810
H   -2.9058360083   0.6630206939  -2.4422611585
H   -0.6305029558   0.7113118716  -2.0773399856
H   -0.7800316480   2.1216189085  -1.0589413609
H   -1.8132685178  -1.4900888496  -1.9926263902
H   -3.0556902811  -2.3253067195  -1.0840457803
H    0.6931346915  -0.9371175053  -0.8047024222
H    0.5270444323  -1.0797601247   0.9338646535
H   -4.4294057043   1.8770326695   0.5287022868
H   -4.1416944286   0.5620920390   1.6577077831
H   -2.8531493549   1.6940545124   1.2665607165
H   -4.4902940067  -0.9722719348  -1.7517006450
H   -4.9820610316  -1.1381651283  -0.0629330362
H   -5.3806056888   0.3115776322  -0.9710096624
H   -1.5479729473  -1.4424779348   1.7535407511
H   -2.0711155478  -3.9299928213   0.9388498600
H    2.1513241147   0.6997493949  -1.7580262814
H    1.1325192748   0.9439002960   2.3915274261
H    3.8286139764   2.4656936902  -1.4543606620
H    2.8085827014   2.7064913912   2.7042329462
H    1.3989103842  -4.6313828566  -1.2154907779
*